data_KOP
# 
_chem_comp.id                                    KOP 
_chem_comp.name                                  "methyl dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H5 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-06 
_chem_comp.pdbx_modified_date                    2011-12-23 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        112.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KOP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3Q3Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
KOP P    P    P 0 1 N N N -3.140 9.552  -20.323 0.347  0.019  0.039  P    KOP 1  
KOP C1   C1   C 0 1 N N N -2.674 7.147  -21.033 -2.323 0.031  -0.048 C1   KOP 2  
KOP O4   O4   O 0 1 N N N -2.485 8.494  -21.289 -1.070 0.430  -0.606 O4   KOP 3  
KOP O1P  O1P  O 0 1 N N N -4.214 8.821  -19.529 0.385  0.442  1.457  O1P  KOP 4  
KOP O2P  O2P  O 0 1 N N N -3.731 10.719 -21.109 0.535  -1.577 -0.051 O2P  KOP 5  
KOP O3P  O3P  O 0 1 N N N -2.110 10.142 -19.364 1.535  0.746  -0.769 O3P  KOP 6  
KOP H1   H1   H 0 1 N N N -2.153 6.551  -21.797 -2.383 -1.057 -0.029 H1   KOP 7  
KOP H1A  H1A  H 0 1 N N N -2.270 6.902  -20.040 -2.409 0.418  0.968  H1A  KOP 8  
KOP H1B  H1B  H 0 1 N N N -3.749 6.916  -21.058 -3.135 0.428  -0.657 H1B  KOP 9  
KOP HO2P HO2P H 0 0 N N N -4.667 10.767 -20.951 0.521  -1.925 -0.953 HO2P KOP 10 
KOP HO3P HO3P H 0 0 N N N -2.352 9.931  -18.470 2.420  0.543  -0.435 HO3P KOP 11 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
KOP P   O4   SING N N 1  
KOP P   O1P  DOUB N N 2  
KOP P   O2P  SING N N 3  
KOP P   O3P  SING N N 4  
KOP C1  O4   SING N N 5  
KOP C1  H1   SING N N 6  
KOP C1  H1A  SING N N 7  
KOP C1  H1B  SING N N 8  
KOP O2P HO2P SING N N 9  
KOP O3P HO3P SING N N 10 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
KOP SMILES           ACDLabs              12.01 "O=P(OC)(O)O"                                  
KOP SMILES_CANONICAL CACTVS               3.370 "CO[P](O)(O)=O"                                
KOP SMILES           CACTVS               3.370 "CO[P](O)(O)=O"                                
KOP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COP(=O)(O)O"                                  
KOP SMILES           "OpenEye OEToolkits" 1.7.0 "COP(=O)(O)O"                                  
KOP InChI            InChI                1.03  "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)" 
KOP InChIKey         InChI                1.03  CAAULPUQFIIOTL-UHFFFAOYSA-N                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
KOP "SYSTEMATIC NAME" ACDLabs              12.01 "methyl dihydrogen phosphate" 
KOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KOP "Create component"  2011-01-06 PDBJ 
KOP "Modify descriptor" 2011-06-04 RCSB 
# 
